Analyses performed for user defined residues.
| Summary of conformationally-restricting experimental constraints a | |||
| NOE-based distance constraints: | |||
| Total | 2481 | ||
| intra-residue [i = j] | 559 | ||
| sequential [| i - j | = 1] | 599 | ||
| medium range [1 < | i - j | < 5] | 469 | ||
| long range [| i - j | ≥ 5] | 854 | ||
| NOE constraints per restrained residue b | 30.6 | ||
| Hydrogen bond constraints: | |||
| Total | 48 | ||
| long range [| i - j | ≥ 5] | 12 | ||
| Dihedral-angle constraints: | 84 | ||
| Total number of restricting constraints b | 2613 | ||
| Total number of restricting constraints per restrained residue b | 32.3 | ||
| Restricting long-range constraints per restrained residue b | 10.7 | ||
| Total structures computed | currently unknown | ||
| Number of structures used | 20 | ||
| Residual constraint violations a,c | |||
| Distance violations / structure | |||
| 0.1 - 0.2 Å | 1.4 | ||
| 0.2 - 0.5 Å | 0.15 | ||
| > 0.5 Å | 0 | ||
| RMS of distance violation / constraint | 0.00 Å | ||
| Maximum distance violation d | 0.27 Å | ||
| Dihedral angle violations / structure | |||
| 1 - 10 ° | 0.3 | ||
| > 10 ° | 0 | ||
| RMS of dihedral angle violation / constraint | 0.16 ° | ||
| Maximum dihedral angle violation d | 2.60 ° | ||
| RPF scores | |||
| Recall | Precision | F-measure | DP-score |
| 0.98 | 0.973 | 0.976 | 0.907 |
| RMSD Values | |||
| all | orderede | Selectedf | |
| All backbone atoms | 3.8 Å | 0.4 Å | 0.4 Å |
| All heavy atoms | 4.3 Å | 0.8 Å | 0.8 Å |
| Structure Quality Factors - overall statistics | |||
| Mean score | SD | Z-score g | |
| Procheck G-factor e (phi / psi only) | -0.20 | N/A | -0.47 |
| Procheck G-factor e (all dihedral angles) | -0.06 | N/A | -0.35 |
| Verify3D | 0.25 | 0.0339 | -3.37 |
| ProsaII (-ve) | 0.50 | 0.0667 | -0.62 |
| MolProbity clashscore | 14.60 | 2.2559 | -0.98 |
| General linear model RMSD prediction | 0.90 | ||
| Ramachandran Plot Summary from Procheck f | |||
| Most favoured regions | 91.9% | ||
| Additionally allowed regions | 7.9% | ||
| Generously allowed regions | 0.1% | ||
| Disallowed regions | 0.1% | ||
| Ramachandran Plot Statistics from Richardson's lab | |||
| Most favoured regions | 98.8% | ||
| Allowed regions | 1% | ||
| Disallowed regions | 0.2% |